MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01742509

Type: Ionized
Formula: C₁₃H₁₆NO₄-

SMILES:

O(C)c1ccc(cc1)C(CC(=O)NC)(C(=O)[O-])C

InChI:

InChI=1/C13H17NO4/c1-13(12(16)17,8-11(15)14-2)9-4-6-10(18-3)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)(H,16,17)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9671 kcal/mol

Physical Properties
Molecular Weight: 250.274 g/mol	logS: -1.8574	SlogP: -0.1611	Reactive groups: 0

Topological Properties
Globularity: 0.0770867	Sterimol/B1: 2.45829	Sterimol/B2: 2.59894	Sterimol/B3: 4.84862
Sterimol/B4: 5.0441	Sterimol/L: 15.3003

Surface and Volume Properties
Accessible surface: 472.563	Positive charged surface: 315.918	Negative charged surface: 156.644	Volume: 240.625
Hydrophobic surface: 356.539	Hydrophilic surface: 116.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01742508
IBS-ZINC00506651